3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide

C21H27N3O4S — CID 118527398

IUPAC3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide
SMILESCCc1cccc(S(=O)(=O)N(CCc2cccc([N+](=O)[O-])c2)C2CCNCC2)c1
InChIInChI=1S/C21H27N3O4S/c1-2-17-5-4-8-21(16-17)29(27,28)23(19-9-12-22-13-10-19)14-11-18-6-3-7-20(15-18)24(25)26/h3-8,15-16,19,22H,2,9-14H2,1H3
InChIKeyXELLNWYTLZFYLC-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.14
Rot. Bonds8

About 3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide

3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 118527398) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide
PubChem CID118527398
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide
SMILESCCc1cccc(S(=O)(=O)N(CCc2cccc([N+](=O)[O-])c2)C2CCNCC2)c1
InChIInChI=1S/C21H27N3O4S/c1-2-17-5-4-8-21(16-17)29(27,28)23(19-9-12-22-13-10-19)14-11-18-6-3-7-20(15-18)24(25)26/h3-8,15-16,19,22H,2,9-14H2,1H3
InChIKeyXELLNWYTLZFYLC-UHFFFAOYSA-N
XLogP3.14
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-nitrophenyl)-N-piperidin-4-yl-N-propylpropanamide
CID 119823365
N-[(3-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 60805967
4-methoxy-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994139
3-tert-butyl-N-[2-(4-hydroxyphenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide
CID 70646019
N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921376
N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922746
N-piperidin-4-yl-N-propylnaphthalene-2-sulfonamide
CID 119993833
3-acetyl-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119994136
N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide
CID 112820147
3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90611161
N-ethyl-3-fluoro-N-piperidin-4-ylbenzenesulfonamide
CID 60806933
2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119993938

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide (CID 118527398) is 3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide is CCc1cccc(S(=O)(=O)N(CCc2cccc([N+](=O)[O-])c2)C2CCNCC2)c1.
What is the InChIKey of 3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is XELLNWYTLZFYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-2-17-5-4-8-21(16-17)29(27,28)23(19-9-12-22-13-10-19)14-11-18-6-3-7-20(15-18)24(25)26/h3-8,15-16,19,22H,2,9-14H2,1H3.
What are the key properties of 3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide?
3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[2-(3-nitrophenyl)ethyl]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 118527398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).